REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1gf9_1_A DATA FIRST_RESID 1 DATA SEQUENCE KYFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLS cSALLQDNIA DAVAcAKRVV DATA SEQUENCE RDPQGIRAWV AWRNRcQNRD VRQYVQGcGV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.577 176.600 -0.038 0.000 0.988 1 K CA 0.000 56.250 56.287 -0.061 0.000 0.838 1 K CB 0.000 32.387 32.500 -0.189 0.000 1.064 2 Y N 2.543 122.824 120.300 -0.031 0.000 2.335 2 Y HA 0.397 4.950 4.550 0.005 0.000 0.339 2 Y C -0.330 175.596 175.900 0.043 0.000 0.987 2 Y CA -0.340 57.803 58.100 0.071 0.000 1.140 2 Y CB 0.916 39.410 38.460 0.057 0.000 1.173 2 Y HN 0.408 nan 8.280 nan 0.000 0.486 3 F N 2.559 122.601 119.950 0.153 0.000 2.380 3 F HA 0.224 4.753 4.527 0.003 0.000 0.325 3 F C 0.708 176.540 175.800 0.054 0.000 1.136 3 F CA -0.372 57.648 58.000 0.034 0.000 1.171 3 F CB 0.682 39.615 39.000 -0.111 0.000 1.230 3 F HN 0.374 nan 8.300 nan 0.000 0.554 4 E N 1.274 121.584 120.200 0.184 0.000 2.283 4 E HA 0.158 4.511 4.350 0.004 0.000 0.271 4 E C 0.951 177.546 176.600 -0.009 0.000 1.031 4 E CA -0.428 56.035 56.400 0.106 0.000 0.868 4 E CB 1.207 30.943 29.700 0.060 0.000 1.094 4 E HN 0.587 nan 8.360 nan 0.000 0.401 5 R N 1.404 121.888 120.500 -0.027 0.000 2.132 5 R HA -0.214 4.129 4.340 0.004 0.000 0.233 5 R C 1.922 178.152 176.300 -0.116 0.000 1.125 5 R CA 2.571 58.588 56.100 -0.138 0.000 0.914 5 R CB -0.529 29.807 30.300 0.061 0.000 0.845 5 R HN 0.599 nan 8.270 nan 0.000 0.431 6 c N 0.609 119.193 118.600 -0.026 0.000 2.435 6 c HA -0.033 4.540 4.570 0.004 0.000 0.279 6 c C 2.555 176.641 174.090 -0.007 0.000 1.321 6 c CA 0.715 57.038 56.329 -0.010 0.000 1.752 6 c CB -0.915 41.601 42.510 0.009 0.000 1.959 6 c HN 0.665 nan 8.230 nan 0.000 0.500 7 E N 0.720 120.931 120.200 0.019 0.000 2.051 7 E HA -0.247 4.105 4.350 0.004 0.000 0.192 7 E C 2.061 178.715 176.600 0.090 0.000 0.991 7 E CA 1.227 57.676 56.400 0.080 0.000 0.799 7 E CB -0.189 29.590 29.700 0.132 0.000 0.748 7 E HN 0.531 nan 8.360 nan 0.000 0.449 8 L N 0.884 122.100 121.223 -0.011 0.000 2.056 8 L HA -0.042 4.301 4.340 0.004 0.000 0.207 8 L C 2.317 179.047 176.870 -0.234 0.000 1.078 8 L CA 2.109 56.761 54.840 -0.314 0.000 0.749 8 L CB -0.740 40.940 42.059 -0.632 0.000 0.901 8 L HN 0.169 nan 8.230 nan 0.000 0.433 9 A N -0.140 122.593 122.820 -0.145 0.000 1.892 9 A HA -0.257 4.066 4.320 0.004 0.000 0.218 9 A C 2.431 179.988 177.584 -0.045 0.000 1.188 9 A CA 2.116 54.112 52.037 -0.067 0.000 0.631 9 A CB -0.595 18.398 19.000 -0.012 0.000 0.822 9 A HN 0.534 nan 8.150 nan 0.000 0.447 10 R N -1.250 119.233 120.500 -0.029 0.000 2.115 10 R HA -0.049 4.294 4.340 0.004 0.000 0.226 10 R C 2.228 178.513 176.300 -0.024 0.000 1.100 10 R CA 1.563 57.655 56.100 -0.013 0.000 0.980 10 R CB -0.645 29.658 30.300 0.005 0.000 0.875 10 R HN 0.534 nan 8.270 nan 0.000 0.445 11 T N 1.744 116.277 114.554 -0.035 0.000 2.746 11 T HA -0.078 4.274 4.350 0.004 0.000 0.267 11 T C 1.887 176.526 174.700 -0.101 0.000 1.039 11 T CA 1.026 63.102 62.100 -0.040 0.000 1.142 11 T CB -0.095 68.761 68.868 -0.020 0.000 0.866 11 T HN 0.126 nan 8.240 nan 0.000 0.444 12 L N 0.500 121.635 121.223 -0.148 0.000 2.056 12 L HA -0.033 4.309 4.340 0.004 0.000 0.207 12 L C 2.702 179.499 176.870 -0.121 0.000 1.078 12 L CA 1.245 55.984 54.840 -0.169 0.000 0.749 12 L CB -0.443 41.511 42.059 -0.175 0.000 0.901 12 L HN 0.200 nan 8.230 nan 0.000 0.433 13 K N 0.433 120.794 120.400 -0.065 0.000 2.057 13 K HA -0.180 4.143 4.320 0.004 0.000 0.207 13 K C 2.287 178.868 176.600 -0.032 0.000 1.049 13 K CA 1.305 57.575 56.287 -0.028 0.000 0.931 13 K CB 0.032 32.532 32.500 -0.000 0.000 0.714 13 K HN 0.167 nan 8.250 nan 0.000 0.440 14 R N 0.217 120.697 120.500 -0.034 0.000 2.120 14 R HA -0.060 4.283 4.340 0.004 0.000 0.234 14 R C 1.946 178.220 176.300 -0.043 0.000 1.123 14 R CA 0.982 57.066 56.100 -0.027 0.000 0.975 14 R CB -0.148 30.141 30.300 -0.018 0.000 0.866 14 R HN 0.244 nan 8.270 nan 0.000 0.446 15 L N -0.151 121.027 121.223 -0.075 0.000 2.627 15 L HA 0.136 4.478 4.340 0.004 0.000 0.233 15 L C 0.876 177.670 176.870 -0.126 0.000 1.144 15 L CA 0.282 55.060 54.840 -0.104 0.000 0.892 15 L CB 0.191 42.168 42.059 -0.138 0.000 1.039 15 L HN 0.415 nan 8.230 nan 0.000 0.442 16 G N -0.483 108.266 108.800 -0.085 0.000 2.160 16 G HA2 -0.279 3.684 3.960 0.004 0.000 0.244 16 G HA3 -0.279 3.684 3.960 0.004 0.000 0.244 16 G C 0.753 175.619 174.900 -0.057 0.000 1.022 16 G CA 0.178 45.250 45.100 -0.047 0.000 0.741 16 G HN 0.154 nan 8.290 nan 0.000 0.508 17 M N 0.100 119.623 119.600 -0.129 0.000 2.514 17 M HA 0.131 4.613 4.480 0.004 0.000 0.258 17 M C 0.850 177.239 176.300 0.148 0.000 1.119 17 M CA 0.193 55.385 55.300 -0.179 0.000 1.111 17 M CB -0.351 31.896 32.600 -0.589 0.000 1.390 17 M HN 0.257 nan 8.290 nan 0.000 0.475 18 D N 1.319 121.796 120.400 0.128 0.000 2.349 18 D HA 0.271 4.913 4.640 0.004 0.000 0.266 18 D C 1.141 177.554 176.300 0.189 0.000 1.293 18 D CA 1.038 55.144 54.000 0.175 0.000 0.926 18 D CB 0.134 40.996 40.800 0.104 0.000 1.090 18 D HN 0.578 nan 8.370 nan 0.000 0.502 19 G N 3.774 112.710 108.800 0.226 0.000 2.143 19 G HA2 -0.336 3.627 3.960 0.004 0.000 0.249 19 G HA3 -0.336 3.627 3.960 0.004 0.000 0.249 19 G C 0.259 175.256 174.900 0.161 0.000 0.981 19 G CA 0.188 45.378 45.100 0.150 0.000 0.665 19 G HN 0.601 nan 8.290 nan 0.000 0.528 20 Y N 2.191 122.597 120.300 0.177 0.000 2.650 20 Y HA 0.369 4.922 4.550 0.004 0.000 0.331 20 Y C 1.444 177.421 175.900 0.129 0.000 1.165 20 Y CA 0.225 58.417 58.100 0.154 0.000 1.473 20 Y CB 0.385 38.961 38.460 0.193 0.000 1.224 20 Y HN 0.340 nan 8.280 nan 0.000 0.533 21 R N 4.067 124.255 120.500 -0.520 0.000 3.516 21 R HA -0.203 4.140 4.340 0.004 0.000 0.271 21 R C 0.984 177.191 176.300 -0.156 0.000 1.098 21 R CA 0.934 56.822 56.100 -0.354 0.000 0.732 21 R CB -2.292 27.799 30.300 -0.348 0.000 1.152 21 R HN 1.444 nan 8.270 nan 0.000 0.455 22 G N -0.512 108.229 108.800 -0.098 0.000 2.153 22 G HA2 -0.328 3.634 3.960 0.004 0.000 0.252 22 G HA3 -0.328 3.634 3.960 0.004 0.000 0.252 22 G C 0.256 175.120 174.900 -0.061 0.000 0.994 22 G CA 0.437 45.501 45.100 -0.060 0.000 0.698 22 G HN 0.448 nan 8.290 nan 0.000 0.521 23 I N 2.168 122.708 120.570 -0.049 0.000 2.312 23 I HA 0.387 4.560 4.170 0.004 0.000 0.290 23 I C 1.173 177.273 176.117 -0.027 0.000 1.008 23 I CA -0.305 60.895 61.300 -0.167 0.000 1.226 23 I CB 1.521 39.228 38.000 -0.489 0.000 1.371 23 I HN 0.316 nan 8.210 nan 0.000 0.468 24 S N 5.583 121.267 115.700 -0.026 0.000 2.584 24 S HA 0.079 4.552 4.470 0.004 0.000 0.270 24 S C 0.980 175.675 174.600 0.158 0.000 1.346 24 S CA -0.602 57.644 58.200 0.076 0.000 1.018 24 S CB 1.113 64.354 63.200 0.068 0.000 0.899 24 S HN 0.608 nan 8.310 nan 0.000 0.542 25 L N 2.373 123.730 121.223 0.223 0.000 2.042 25 L HA 0.025 4.368 4.340 0.004 0.000 0.210 25 L C 2.653 179.659 176.870 0.227 0.000 1.076 25 L CA 2.394 57.402 54.840 0.281 0.000 0.749 25 L CB -1.633 40.530 42.059 0.174 0.000 0.893 25 L HN 0.969 nan 8.230 nan 0.000 0.432 26 A N -0.825 122.095 122.820 0.167 0.000 1.972 26 A HA -0.213 4.109 4.320 0.004 0.000 0.219 26 A C 2.131 179.777 177.584 0.103 0.000 1.169 26 A CA 1.778 53.915 52.037 0.167 0.000 0.635 26 A CB -0.706 18.406 19.000 0.187 0.000 0.810 26 A HN 0.619 nan 8.150 nan 0.000 0.446 27 N N -1.067 117.684 118.700 0.085 0.000 2.142 27 N HA -0.162 4.580 4.740 0.004 0.000 0.186 27 N C 1.627 177.149 175.510 0.019 0.000 1.023 27 N CA 1.394 54.491 53.050 0.079 0.000 0.852 27 N CB -0.348 38.140 38.487 0.002 0.000 0.998 27 N HN 0.782 nan 8.380 nan 0.000 0.424 28 W N 1.153 122.451 121.300 -0.003 0.000 2.388 28 W HA 0.021 4.683 4.660 0.003 0.000 0.294 28 W C 2.431 178.944 176.519 -0.010 0.000 1.212 28 W CA 0.087 57.395 57.345 -0.062 0.000 1.271 28 W CB -0.117 29.300 29.460 -0.071 0.000 1.126 28 W HN -0.003 nan 8.180 nan 0.000 0.535 29 M N -0.702 119.016 119.600 0.197 0.000 2.086 29 M HA -0.212 4.271 4.480 0.004 0.000 0.261 29 M C 2.239 178.433 176.300 -0.177 0.000 1.067 29 M CA 1.309 56.652 55.300 0.071 0.000 1.116 29 M CB -1.952 30.705 32.600 0.095 0.000 1.348 29 M HN 0.198 nan 8.290 nan 0.000 0.407 30 c N 0.661 118.961 118.600 -0.500 0.000 2.413 30 c HA -0.170 4.403 4.570 0.004 0.000 0.276 30 c C 2.835 176.881 174.090 -0.073 0.000 1.248 30 c CA 0.950 56.875 56.329 -0.673 0.000 1.742 30 c CB -1.276 40.991 42.510 -0.404 0.000 2.017 30 c HN 0.532 nan 8.230 nan 0.000 0.481 31 L N 2.053 123.318 121.223 0.070 0.000 1.994 31 L HA 0.045 4.388 4.340 0.004 0.000 0.208 31 L C 2.674 179.607 176.870 0.105 0.000 1.071 31 L CA 2.726 57.632 54.840 0.111 0.000 0.745 31 L CB -1.031 41.011 42.059 -0.028 0.000 0.892 31 L HN 0.342 nan 8.230 nan 0.000 0.431 32 A N -0.653 122.269 122.820 0.170 0.000 1.933 32 A HA -0.260 4.063 4.320 0.004 0.000 0.218 32 A C 2.332 179.909 177.584 -0.012 0.000 1.175 32 A CA 1.989 54.092 52.037 0.110 0.000 0.628 32 A CB -0.639 18.431 19.000 0.117 0.000 0.814 32 A HN 0.478 nan 8.150 nan 0.000 0.444 33 K N -0.783 119.553 120.400 -0.107 0.000 2.002 33 K HA -0.170 4.152 4.320 0.004 0.000 0.209 33 K C 1.580 177.880 176.600 -0.500 0.000 1.048 33 K CA 1.944 57.881 56.287 -0.584 0.000 0.930 33 K CB -0.595 31.598 32.500 -0.512 0.000 0.714 33 K HN 0.637 nan 8.250 nan 0.000 0.438 34 W N 1.004 122.253 121.300 -0.085 0.000 2.584 34 W HA 0.020 4.681 4.660 0.001 0.000 0.264 34 W C 2.037 178.548 176.519 -0.014 0.000 1.264 34 W CA 0.204 57.527 57.345 -0.037 0.000 1.306 34 W CB 0.263 29.714 29.460 -0.015 0.000 1.110 34 W HN 0.127 nan 8.180 nan 0.000 0.606 35 E N -0.441 119.853 120.200 0.158 0.000 2.076 35 E HA -0.099 4.253 4.350 0.004 0.000 0.190 35 E C 1.941 178.578 176.600 0.063 0.000 0.979 35 E CA 1.763 58.240 56.400 0.129 0.000 0.807 35 E CB -0.335 29.427 29.700 0.104 0.000 0.761 35 E HN 0.309 nan 8.360 nan 0.000 0.454 36 S N -2.513 113.174 115.700 -0.022 0.000 2.817 36 S HA 0.317 4.789 4.470 0.004 0.000 0.262 36 S C 1.289 175.821 174.600 -0.113 0.000 1.051 36 S CA 0.472 58.634 58.200 -0.063 0.000 1.185 36 S CB 0.999 64.141 63.200 -0.096 0.000 1.152 36 S HN 0.235 nan 8.310 nan 0.000 0.653 37 G N 1.464 110.139 108.800 -0.209 0.000 2.176 37 G HA2 -0.331 3.632 3.960 0.004 0.000 0.252 37 G HA3 -0.331 3.632 3.960 0.004 0.000 0.252 37 G C 0.309 175.099 174.900 -0.183 0.000 1.024 37 G CA 0.145 45.070 45.100 -0.291 0.000 0.755 37 G HN 1.057 nan 8.290 nan 0.000 0.507 38 Y N -3.065 117.202 120.300 -0.054 0.000 4.366 38 Y HA -0.246 4.308 4.550 0.006 0.000 0.236 38 Y C 0.964 176.790 175.900 -0.124 0.000 1.142 38 Y CA 0.324 58.391 58.100 -0.054 0.000 2.024 38 Y CB -1.784 36.733 38.460 0.095 0.000 1.621 38 Y HN 0.558 nan 8.280 nan 0.000 0.694 39 N N 1.512 120.055 118.700 -0.262 0.000 2.439 39 N HA 0.180 4.922 4.740 0.004 0.000 0.249 39 N C 0.889 176.240 175.510 -0.264 0.000 1.003 39 N CA 0.414 53.107 53.050 -0.595 0.000 0.942 39 N CB 1.202 39.069 38.487 -1.033 0.000 1.115 39 N HN 0.234 nan 8.380 nan 0.000 0.505 40 T N 1.047 115.519 114.554 -0.138 0.000 3.007 40 T HA -0.025 4.327 4.350 0.004 0.000 0.270 40 T C 1.274 175.946 174.700 -0.047 0.000 1.107 40 T CA 0.956 63.021 62.100 -0.059 0.000 1.118 40 T CB -0.028 68.859 68.868 0.031 0.000 0.889 40 T HN 0.450 nan 8.240 nan 0.000 0.506 41 R N 0.963 121.412 120.500 -0.085 0.000 2.317 41 R HA 0.485 4.828 4.340 0.004 0.000 0.208 41 R C 0.959 177.241 176.300 -0.030 0.000 0.914 41 R CA 0.066 56.147 56.100 -0.033 0.000 1.060 41 R CB 0.023 30.306 30.300 -0.029 0.000 1.015 41 R HN 0.465 nan 8.270 nan 0.000 0.498 42 A N 1.790 124.566 122.820 -0.072 0.000 2.540 42 A HA 0.156 4.479 4.320 0.004 0.000 0.239 42 A C 0.409 177.983 177.584 -0.016 0.000 1.061 42 A CA 0.521 52.529 52.037 -0.048 0.000 0.758 42 A CB 0.148 19.109 19.000 -0.066 0.000 0.991 42 A HN 0.286 nan 8.150 nan 0.000 0.502 43 T N -0.320 114.217 114.554 -0.029 0.000 2.923 43 T HA 0.611 4.963 4.350 0.004 0.000 0.311 43 T C -0.985 173.682 174.700 -0.055 0.000 1.183 43 T CA -0.874 61.170 62.100 -0.093 0.000 1.020 43 T CB 1.573 70.371 68.868 -0.116 0.000 1.165 43 T HN 0.759 nan 8.240 nan 0.000 0.482 44 N N 0.751 119.404 118.700 -0.078 0.000 2.519 44 N HA 0.327 5.069 4.740 0.004 0.000 0.291 44 N C -1.896 173.622 175.510 0.014 0.000 1.107 44 N CA -0.678 52.369 53.050 -0.004 0.000 0.904 44 N CB 1.370 39.867 38.487 0.018 0.000 1.500 44 N HN 0.824 nan 8.380 nan 0.000 0.510 45 Y N 3.097 123.358 120.300 -0.065 0.000 2.316 45 Y HA 0.413 4.965 4.550 0.003 0.000 0.331 45 Y C -0.389 175.501 175.900 -0.016 0.000 1.083 45 Y CA -0.408 57.661 58.100 -0.050 0.000 1.206 45 Y CB 0.721 39.159 38.460 -0.036 0.000 1.195 45 Y HN 0.469 nan 8.280 nan 0.000 0.497 46 N N 5.936 124.222 118.700 -0.690 0.000 2.699 46 N HA 0.194 4.936 4.740 0.004 0.000 0.232 46 N C 0.373 175.386 175.510 -0.829 0.000 1.027 46 N CA 0.237 52.974 53.050 -0.522 0.000 0.920 46 N CB 1.683 40.010 38.487 -0.266 0.000 1.148 46 N HN 0.886 nan 8.380 nan 0.000 0.509 47 A N 1.953 124.388 122.820 -0.641 0.000 2.024 47 A HA -0.089 4.234 4.320 0.004 0.000 0.220 47 A C 2.089 179.566 177.584 -0.177 0.000 1.164 47 A CA 1.900 53.726 52.037 -0.351 0.000 0.643 47 A CB -0.590 18.406 19.000 -0.007 0.000 0.806 47 A HN 0.599 nan 8.150 nan 0.000 0.451 48 G N 0.396 109.104 108.800 -0.153 0.000 2.440 48 G HA2 -0.231 3.731 3.960 0.004 0.000 0.218 48 G HA3 -0.231 3.731 3.960 0.004 0.000 0.218 48 G C 1.062 175.916 174.900 -0.077 0.000 1.154 48 G CA 1.437 46.488 45.100 -0.082 0.000 0.767 48 G HN 0.711 nan 8.290 nan 0.000 0.552 49 D N -1.629 118.702 120.400 -0.115 0.000 2.513 49 D HA 0.064 4.707 4.640 0.004 0.000 0.222 49 D C 0.917 177.162 176.300 -0.091 0.000 1.210 49 D CA -0.503 53.447 54.000 -0.084 0.000 0.825 49 D CB -0.252 40.507 40.800 -0.068 0.000 1.037 49 D HN 0.278 nan 8.370 nan 0.000 0.506 50 R N -0.031 120.387 120.500 -0.136 0.000 3.770 50 R HA -0.147 4.195 4.340 0.004 0.000 0.305 50 R C -0.065 176.245 176.300 0.017 0.000 1.184 50 R CA 1.005 57.090 56.100 -0.026 0.000 0.823 50 R CB -2.760 27.590 30.300 0.085 0.000 1.285 50 R HN 0.512 nan 8.270 nan 0.000 0.499 51 S N -1.224 114.408 115.700 -0.114 0.000 2.747 51 S HA 0.750 5.223 4.470 0.004 0.000 0.300 51 S C 0.066 174.668 174.600 0.004 0.000 1.121 51 S CA -0.595 57.597 58.200 -0.014 0.000 0.995 51 S CB 2.812 65.979 63.200 -0.055 0.000 1.113 51 S HN 0.088 nan 8.310 nan 0.000 0.547 52 T N 1.479 116.090 114.554 0.096 0.000 2.916 52 T HA 0.476 4.829 4.350 0.004 0.000 0.298 52 T C -1.767 172.892 174.700 -0.068 0.000 1.031 52 T CA -0.706 61.383 62.100 -0.019 0.000 0.993 52 T CB 1.393 70.188 68.868 -0.122 0.000 1.045 52 T HN 0.623 nan 8.240 nan 0.000 0.454 53 D N 1.891 122.215 120.400 -0.127 0.000 2.198 53 D HA 0.367 5.009 4.640 0.004 0.000 0.245 53 D C -0.831 175.391 176.300 -0.130 0.000 1.079 53 D CA 0.020 54.037 54.000 0.028 0.000 0.854 53 D CB 1.131 41.988 40.800 0.095 0.000 1.148 53 D HN 0.436 nan 8.370 nan 0.000 0.456 54 Y N 0.330 120.726 120.300 0.160 0.000 2.393 54 Y HA 0.480 5.033 4.550 0.006 0.000 0.341 54 Y C 1.253 177.217 175.900 0.107 0.000 0.988 54 Y CA -0.345 57.829 58.100 0.122 0.000 1.078 54 Y CB 2.077 40.607 38.460 0.116 0.000 1.203 54 Y HN 0.643 nan 8.280 nan 0.000 0.453 55 G N 2.083 111.004 108.800 0.201 0.000 2.645 55 G HA2 -0.332 3.630 3.960 0.004 0.000 0.239 55 G HA3 -0.332 3.630 3.960 0.004 0.000 0.239 55 G C 0.747 175.634 174.900 -0.020 0.000 1.331 55 G CA 0.134 45.282 45.100 0.081 0.000 0.890 55 G HN 0.862 nan 8.290 nan 0.000 0.572 56 I N -0.484 119.986 120.570 -0.167 0.000 2.335 56 I HA -0.007 4.166 4.170 0.004 0.000 0.251 56 I C 2.014 177.881 176.117 -0.416 0.000 1.129 56 I CA 1.852 62.932 61.300 -0.367 0.000 1.402 56 I CB -0.147 37.500 38.000 -0.589 0.000 1.069 56 I HN 0.400 nan 8.210 nan 0.000 0.424 57 F N 0.022 119.976 119.950 0.007 0.000 2.678 57 F HA 0.201 4.731 4.527 0.005 0.000 0.305 57 F C 0.586 176.478 175.800 0.154 0.000 1.090 57 F CA -0.492 57.487 58.000 -0.035 0.000 1.272 57 F CB 0.287 39.255 39.000 -0.054 0.000 1.060 57 F HN -0.057 nan 8.300 nan 0.000 0.576 58 Q N 1.405 121.382 119.800 0.296 0.000 2.443 58 Q HA -0.201 4.142 4.340 0.004 0.000 0.337 58 Q C -0.294 175.975 176.000 0.448 0.000 1.401 58 Q CA 0.641 56.631 55.803 0.312 0.000 0.943 58 Q CB -1.834 27.057 28.738 0.255 0.000 1.177 58 Q HN 0.529 nan 8.270 nan 0.000 0.394 59 I N 1.134 121.981 120.570 0.462 0.000 2.496 59 I HA 0.052 4.224 4.170 0.004 0.000 0.285 59 I C 1.310 177.696 176.117 0.449 0.000 1.080 59 I CA 0.053 61.612 61.300 0.432 0.000 1.404 59 I CB 0.515 38.729 38.000 0.357 0.000 1.403 59 I HN 0.165 nan 8.210 nan 0.000 0.539 60 N N 3.908 122.891 118.700 0.473 0.000 2.514 60 N HA 0.004 4.746 4.740 0.004 0.000 0.277 60 N C 1.048 176.799 175.510 0.403 0.000 1.126 60 N CA -0.069 53.238 53.050 0.428 0.000 0.978 60 N CB 1.284 40.004 38.487 0.388 0.000 1.106 60 N HN 0.714 nan 8.380 nan 0.000 0.461 61 S N 3.416 119.299 115.700 0.305 0.000 2.481 61 S HA -0.121 4.352 4.470 0.004 0.000 0.231 61 S C 1.771 176.352 174.600 -0.031 0.000 0.996 61 S CA 0.426 58.743 58.200 0.194 0.000 0.942 61 S CB -0.041 63.334 63.200 0.292 0.000 0.768 61 S HN 0.720 nan 8.310 nan 0.000 0.520 62 R N 0.354 120.726 120.500 -0.213 0.000 2.096 62 R HA -0.087 4.255 4.340 0.004 0.000 0.235 62 R C 1.121 176.980 176.300 -0.735 0.000 1.127 62 R CA 1.856 57.594 56.100 -0.604 0.000 0.968 62 R CB -0.194 29.464 30.300 -1.070 0.000 0.861 62 R HN 0.673 nan 8.270 nan 0.000 0.440 63 Y N -4.071 116.054 120.300 -0.291 0.000 2.452 63 Y HA 0.214 4.766 4.550 0.004 0.000 0.262 63 Y C 1.131 176.578 175.900 -0.755 0.000 1.089 63 Y CA -0.757 56.959 58.100 -0.641 0.000 1.262 63 Y CB -0.039 37.797 38.460 -1.040 0.000 1.236 63 Y HN 0.001 nan 8.280 nan 0.000 0.512 64 W N 0.349 121.722 121.300 0.122 0.000 2.699 64 W HA 0.303 4.965 4.660 0.004 0.000 0.265 64 W C 0.515 177.034 176.519 -0.000 0.000 1.210 64 W CA -0.025 57.353 57.345 0.056 0.000 1.414 64 W CB 0.217 29.727 29.460 0.084 0.000 1.043 64 W HN 0.013 nan 8.180 nan 0.000 0.599 65 c N -0.443 118.259 118.600 0.170 0.000 3.080 65 c HA 0.682 5.254 4.570 0.004 0.000 0.307 65 c C -0.604 173.473 174.090 -0.023 0.000 1.311 65 c CA -1.344 55.013 56.329 0.048 0.000 1.533 65 c CB 0.975 43.492 42.510 0.013 0.000 1.970 65 c HN 0.183 nan 8.230 nan 0.000 0.467 66 N N 0.869 119.535 118.700 -0.057 0.000 2.425 66 N HA 0.470 5.213 4.740 0.004 0.000 0.268 66 N C 0.046 175.511 175.510 -0.075 0.000 0.991 66 N CA -0.102 52.914 53.050 -0.057 0.000 0.931 66 N CB 1.043 39.503 38.487 -0.045 0.000 1.130 66 N HN 0.854 nan 8.380 nan 0.000 0.493 67 D N 2.160 122.536 120.400 -0.041 0.000 2.469 67 D HA 0.189 4.832 4.640 0.004 0.000 0.215 67 D C 1.154 177.464 176.300 0.016 0.000 1.154 67 D CA 0.175 54.164 54.000 -0.019 0.000 0.832 67 D CB -0.388 40.448 40.800 0.060 0.000 1.008 67 D HN 0.691 nan 8.370 nan 0.000 0.506 68 G N 2.028 110.830 108.800 0.004 0.000 2.205 68 G HA2 -0.423 3.540 3.960 0.004 0.000 0.269 68 G HA3 -0.423 3.540 3.960 0.004 0.000 0.269 68 G C 0.882 175.792 174.900 0.017 0.000 0.977 68 G CA 1.056 46.160 45.100 0.006 0.000 0.652 68 G HN 0.641 nan 8.290 nan 0.000 0.539 69 K N -0.665 119.757 120.400 0.037 0.000 2.447 69 K HA 0.362 4.685 4.320 0.004 0.000 0.205 69 K C -0.040 176.593 176.600 0.056 0.000 1.059 69 K CA 0.201 56.515 56.287 0.044 0.000 1.065 69 K CB 0.555 33.087 32.500 0.052 0.000 0.885 69 K HN 0.158 nan 8.250 nan 0.000 0.545 70 T N 3.951 118.530 114.554 0.041 0.000 2.743 70 T HA 0.296 4.649 4.350 0.004 0.000 0.292 70 T C -2.674 172.016 174.700 -0.018 0.000 0.972 70 T CA -1.603 60.510 62.100 0.022 0.000 0.967 70 T CB 1.378 70.248 68.868 0.004 0.000 0.926 70 T HN 0.017 nan 8.240 nan 0.000 0.459 71 P HA 0.185 nan 4.420 nan 0.000 0.260 71 P C 1.013 178.280 177.300 -0.056 0.000 1.185 71 P CA 0.582 63.665 63.100 -0.028 0.000 0.763 71 P CB 0.133 31.823 31.700 -0.017 0.000 0.776 72 G N 2.496 111.265 108.800 -0.051 0.000 2.341 72 G HA2 -0.130 3.832 3.960 0.004 0.000 0.292 72 G HA3 -0.130 3.832 3.960 0.004 0.000 0.292 72 G C 0.467 175.307 174.900 -0.101 0.000 1.021 72 G CA 0.073 45.136 45.100 -0.063 0.000 0.905 72 G HN 0.835 nan 8.290 nan 0.000 0.508 73 A N -1.287 121.465 122.820 -0.113 0.000 2.286 73 A HA 0.913 5.236 4.320 0.004 0.000 0.286 73 A C 0.804 178.305 177.584 -0.139 0.000 1.097 73 A CA 0.200 52.137 52.037 -0.167 0.000 0.821 73 A CB 1.268 20.178 19.000 -0.149 0.000 1.076 73 A HN 1.853 nan 8.150 nan 0.000 0.490 74 V N -1.106 118.704 119.914 -0.174 0.000 3.204 74 V HA 0.782 4.905 4.120 0.004 0.000 0.316 74 V C -0.311 175.677 176.094 -0.176 0.000 1.160 74 V CA -0.799 61.409 62.300 -0.154 0.000 1.044 74 V CB 1.990 33.724 31.823 -0.147 0.000 1.136 74 V HN 0.848 nan 8.190 nan 0.000 0.455 75 N N -0.091 118.484 118.700 -0.209 0.000 2.752 75 N HA 0.506 5.248 4.740 0.004 0.000 0.260 75 N C 0.515 175.796 175.510 -0.382 0.000 1.562 75 N CA 0.220 53.136 53.050 -0.224 0.000 0.788 75 N CB 0.943 39.315 38.487 -0.191 0.000 1.192 75 N HN 1.023 nan 8.380 nan 0.000 0.503 76 A N 0.140 122.814 122.820 -0.243 0.000 1.978 76 A HA -0.119 4.203 4.320 0.004 0.000 0.220 76 A C 1.836 179.454 177.584 0.056 0.000 1.170 76 A CA 1.348 53.304 52.037 -0.134 0.000 0.636 76 A CB -0.506 18.400 19.000 -0.157 0.000 0.810 76 A HN 0.645 nan 8.150 nan 0.000 0.448 77 c N -2.096 116.591 118.600 0.146 0.000 2.618 77 c HA 0.248 4.821 4.570 0.004 0.000 0.264 77 c C 0.576 174.769 174.090 0.173 0.000 1.334 77 c CA 0.005 56.455 56.329 0.202 0.000 1.731 77 c CB -1.887 40.753 42.510 0.217 0.000 1.852 77 c HN 0.783 nan 8.230 nan 0.000 0.566 78 H N -0.505 118.617 119.070 0.087 0.000 2.680 78 H HA -0.131 4.427 4.556 0.005 0.000 0.328 78 H C -0.588 174.764 175.328 0.039 0.000 1.139 78 H CA 0.559 56.636 56.048 0.049 0.000 1.124 78 H CB -1.538 28.248 29.762 0.039 0.000 1.584 78 H HN 0.468 nan 8.280 nan 0.000 0.410 79 L N -0.122 121.142 121.223 0.068 0.000 2.466 79 L HA 0.412 4.754 4.340 0.004 0.000 0.258 79 L C 0.222 177.089 176.870 -0.005 0.000 0.973 79 L CA -0.914 53.952 54.840 0.043 0.000 0.826 79 L CB 2.185 44.273 42.059 0.048 0.000 1.372 79 L HN 0.267 nan 8.230 nan 0.000 0.409 80 S N -0.157 115.530 115.700 -0.021 0.000 2.576 80 S HA 0.080 4.552 4.470 0.004 0.000 0.276 80 S C 1.104 175.629 174.600 -0.126 0.000 1.339 80 S CA -0.604 57.558 58.200 -0.063 0.000 1.039 80 S CB 1.021 64.192 63.200 -0.047 0.000 0.902 80 S HN 0.724 nan 8.310 nan 0.000 0.516 81 c N 3.422 121.869 118.600 -0.255 0.000 2.419 81 c HA -0.015 4.557 4.570 0.004 0.000 0.283 81 c C 3.041 176.899 174.090 -0.387 0.000 1.373 81 c CA 0.973 56.990 56.329 -0.519 0.000 1.781 81 c CB -1.938 39.812 42.510 -1.267 0.000 1.886 81 c HN 1.010 nan 8.230 nan 0.000 0.520 82 S N 1.158 116.731 115.700 -0.212 0.000 2.400 82 S HA -0.159 4.314 4.470 0.004 0.000 0.232 82 S C 2.006 176.583 174.600 -0.038 0.000 1.025 82 S CA 1.543 59.695 58.200 -0.081 0.000 0.993 82 S CB -0.249 62.927 63.200 -0.041 0.000 0.808 82 S HN 0.651 nan 8.310 nan 0.000 0.478 83 A N 0.882 123.678 122.820 -0.042 0.000 2.070 83 A HA 0.153 4.475 4.320 0.004 0.000 0.220 83 A C 1.848 179.440 177.584 0.013 0.000 1.159 83 A CA 0.964 52.997 52.037 -0.006 0.000 0.656 83 A CB -0.514 18.486 19.000 0.001 0.000 0.800 83 A HN 0.611 nan 8.150 nan 0.000 0.453 84 L N -0.867 120.362 121.223 0.010 0.000 2.612 84 L HA 0.190 4.532 4.340 0.004 0.000 0.230 84 L C 0.784 177.707 176.870 0.089 0.000 1.140 84 L CA 0.072 54.951 54.840 0.065 0.000 0.896 84 L CB -0.071 42.057 42.059 0.114 0.000 1.065 84 L HN 0.318 nan 8.230 nan 0.000 0.447 85 L N -0.914 120.349 121.223 0.067 0.000 2.959 85 L HA 0.234 4.577 4.340 0.004 0.000 0.259 85 L C 0.388 177.283 176.870 0.040 0.000 1.185 85 L CA -0.125 54.760 54.840 0.074 0.000 0.998 85 L CB 0.339 42.461 42.059 0.104 0.000 1.337 85 L HN 0.271 nan 8.230 nan 0.000 0.555 86 Q N -0.020 119.799 119.800 0.032 0.000 2.260 86 Q HA 0.077 4.420 4.340 0.004 0.000 0.238 86 Q C 0.121 176.137 176.000 0.027 0.000 0.948 86 Q CA -0.563 55.254 55.803 0.023 0.000 0.895 86 Q CB 1.493 30.243 28.738 0.020 0.000 1.218 86 Q HN -0.002 nan 8.270 nan 0.000 0.470 87 D N 0.387 120.794 120.400 0.012 0.000 2.144 87 D HA -0.119 4.523 4.640 0.004 0.000 0.200 87 D C 0.222 176.555 176.300 0.055 0.000 0.978 87 D CA 1.004 55.003 54.000 -0.001 0.000 0.833 87 D CB 0.038 40.806 40.800 -0.054 0.000 0.961 87 D HN 0.379 nan 8.370 nan 0.000 0.470 88 N N 1.206 119.932 118.700 0.044 0.000 2.420 88 N HA 0.003 4.746 4.740 0.004 0.000 0.262 88 N C 0.882 176.430 175.510 0.064 0.000 1.144 88 N CA -0.068 53.020 53.050 0.063 0.000 0.952 88 N CB 0.744 39.248 38.487 0.029 0.000 1.081 88 N HN 0.147 nan 8.380 nan 0.000 0.480 89 I N 1.486 122.104 120.570 0.080 0.000 3.812 89 I HA 0.188 4.361 4.170 0.004 0.000 0.320 89 I C 1.575 177.685 176.117 -0.011 0.000 1.276 89 I CA -0.278 61.028 61.300 0.010 0.000 1.164 89 I CB 0.033 37.982 38.000 -0.085 0.000 1.009 89 I HN 0.333 nan 8.210 nan 0.000 0.431 90 A N 2.024 124.841 122.820 -0.006 0.000 1.892 90 A HA -0.235 4.087 4.320 0.004 0.000 0.218 90 A C 1.960 179.531 177.584 -0.021 0.000 1.188 90 A CA 2.343 54.365 52.037 -0.025 0.000 0.631 90 A CB -0.641 18.349 19.000 -0.017 0.000 0.822 90 A HN 0.508 nan 8.150 nan 0.000 0.447 91 D N -0.195 120.206 120.400 0.001 0.000 2.144 91 D HA -0.029 4.613 4.640 0.004 0.000 0.200 91 D C 2.233 178.551 176.300 0.031 0.000 0.978 91 D CA 1.447 55.455 54.000 0.013 0.000 0.833 91 D CB -0.414 40.398 40.800 0.021 0.000 0.961 91 D HN 0.442 nan 8.370 nan 0.000 0.470 92 A N 0.635 123.486 122.820 0.052 0.000 1.930 92 A HA -0.109 4.214 4.320 0.004 0.000 0.217 92 A C 2.521 180.196 177.584 0.151 0.000 1.175 92 A CA 0.945 53.060 52.037 0.129 0.000 0.627 92 A CB -0.594 18.473 19.000 0.112 0.000 0.815 92 A HN 0.136 nan 8.150 nan 0.000 0.443 93 V N -0.297 119.648 119.914 0.052 0.000 2.358 93 V HA -0.196 3.926 4.120 0.004 0.000 0.246 93 V C 3.048 179.014 176.094 -0.214 0.000 1.047 93 V CA 1.752 63.982 62.300 -0.117 0.000 1.035 93 V CB -1.047 30.670 31.823 -0.177 0.000 0.658 93 V HN 0.607 nan 8.190 nan 0.000 0.452 94 A N -1.158 121.587 122.820 -0.126 0.000 1.908 94 A HA -0.307 4.015 4.320 0.004 0.000 0.218 94 A C 2.414 179.949 177.584 -0.081 0.000 1.181 94 A CA 2.237 54.206 52.037 -0.115 0.000 0.627 94 A CB -1.208 17.764 19.000 -0.047 0.000 0.818 94 A HN 0.603 nan 8.150 nan 0.000 0.445 95 c N -0.889 117.695 118.600 -0.026 0.000 2.440 95 c HA 0.184 4.756 4.570 0.004 0.000 0.278 95 c C 3.170 177.210 174.090 -0.083 0.000 1.295 95 c CA 1.003 57.335 56.329 0.004 0.000 1.738 95 c CB -1.309 41.247 42.510 0.077 0.000 1.987 95 c HN 0.673 nan 8.230 nan 0.000 0.492 96 A N 0.203 122.955 122.820 -0.114 0.000 1.972 96 A HA -0.171 4.152 4.320 0.004 0.000 0.219 96 A C 2.202 179.727 177.584 -0.099 0.000 1.169 96 A CA 1.757 53.707 52.037 -0.145 0.000 0.635 96 A CB -0.524 18.067 19.000 -0.681 0.000 0.810 96 A HN 0.762 nan 8.150 nan 0.000 0.446 97 K N -0.930 119.324 120.400 -0.242 0.000 2.057 97 K HA -0.144 4.179 4.320 0.004 0.000 0.206 97 K C 2.322 178.952 176.600 0.049 0.000 1.050 97 K CA 1.386 57.550 56.287 -0.204 0.000 0.935 97 K CB -0.139 31.993 32.500 -0.613 0.000 0.715 97 K HN 0.325 nan 8.250 nan 0.000 0.439 98 R N 1.451 121.945 120.500 -0.010 0.000 2.091 98 R HA -0.119 4.223 4.340 0.004 0.000 0.238 98 R C 1.857 178.140 176.300 -0.027 0.000 1.136 98 R CA 1.475 57.610 56.100 0.059 0.000 0.959 98 R CB -0.864 29.505 30.300 0.116 0.000 0.856 98 R HN -0.021 nan 8.270 nan 0.000 0.437 99 V N 0.654 120.363 119.914 -0.342 0.000 2.287 99 V HA -0.240 3.882 4.120 0.004 0.000 0.248 99 V C 2.296 178.223 176.094 -0.278 0.000 1.053 99 V CA 1.895 63.742 62.300 -0.755 0.000 1.027 99 V CB -0.694 30.438 31.823 -1.152 0.000 0.646 99 V HN 0.464 nan 8.190 nan 0.000 0.447 100 V N -1.577 118.311 119.914 -0.043 0.000 3.141 100 V HA -0.034 4.088 4.120 0.004 0.000 0.265 100 V C 2.206 178.335 176.094 0.058 0.000 1.126 100 V CA 1.260 63.589 62.300 0.047 0.000 1.141 100 V CB -0.985 30.959 31.823 0.203 0.000 0.743 100 V HN 0.412 nan 8.190 nan 0.000 0.492 101 R N 0.430 120.988 120.500 0.097 0.000 2.235 101 R HA 0.053 4.396 4.340 0.004 0.000 0.213 101 R C 0.352 176.677 176.300 0.042 0.000 1.059 101 R CA 0.630 56.776 56.100 0.077 0.000 0.997 101 R CB -0.175 30.197 30.300 0.121 0.000 0.884 101 R HN 0.545 nan 8.270 nan 0.000 0.462 102 D N -0.142 120.285 120.400 0.045 0.000 2.360 102 D HA 0.059 4.702 4.640 0.004 0.000 0.242 102 D C -1.430 174.864 176.300 -0.009 0.000 1.184 102 D CA -1.827 52.196 54.000 0.038 0.000 0.930 102 D CB 0.449 41.302 40.800 0.088 0.000 1.161 102 D HN -0.238 nan 8.370 nan 0.000 0.447 103 P HA -0.218 nan 4.420 nan 0.000 0.217 103 P C 1.033 178.304 177.300 -0.050 0.000 1.158 103 P CA 1.676 64.757 63.100 -0.031 0.000 0.887 103 P CB 0.212 31.896 31.700 -0.027 0.000 0.792 104 Q N -1.387 118.377 119.800 -0.060 0.000 2.167 104 Q HA 0.023 4.366 4.340 0.004 0.000 0.202 104 Q C 1.464 177.389 176.000 -0.125 0.000 0.970 104 Q CA 0.904 56.658 55.803 -0.082 0.000 0.855 104 Q CB -0.525 28.160 28.738 -0.088 0.000 0.911 104 Q HN 0.275 nan 8.270 nan 0.000 0.438 105 G N 1.140 109.863 108.800 -0.129 0.000 2.547 105 G HA2 -0.370 3.592 3.960 0.004 0.000 0.271 105 G HA3 -0.370 3.592 3.960 0.004 0.000 0.271 105 G C 0.491 175.248 174.900 -0.238 0.000 1.209 105 G CA 0.091 45.089 45.100 -0.169 0.000 0.959 105 G HN 0.324 nan 8.290 nan 0.000 0.563 106 I N 1.704 122.019 120.570 -0.426 0.000 2.530 106 I HA -0.055 4.118 4.170 0.004 0.000 0.257 106 I C 2.641 178.469 176.117 -0.481 0.000 1.179 106 I CA 2.036 62.954 61.300 -0.637 0.000 1.440 106 I CB -0.296 36.888 38.000 -1.360 0.000 1.087 106 I HN 0.498 nan 8.210 nan 0.000 0.440 107 R N 0.168 120.445 120.500 -0.373 0.000 2.328 107 R HA -0.020 4.322 4.340 0.004 0.000 0.207 107 R C 2.232 178.539 176.300 0.011 0.000 1.056 107 R CA 0.760 56.828 56.100 -0.053 0.000 1.016 107 R CB -0.463 29.836 30.300 -0.002 0.000 0.872 107 R HN 0.451 nan 8.270 nan 0.000 0.471 108 A N 0.728 123.482 122.820 -0.109 0.000 1.978 108 A HA -0.142 4.181 4.320 0.004 0.000 0.220 108 A C 0.384 177.841 177.584 -0.212 0.000 1.170 108 A CA 0.740 52.619 52.037 -0.262 0.000 0.636 108 A CB -0.198 18.435 19.000 -0.612 0.000 0.810 108 A HN 0.305 nan 8.150 nan 0.000 0.448 109 W N 0.048 121.352 121.300 0.007 0.000 2.308 109 W HA 0.388 5.050 4.660 0.004 0.000 0.311 109 W C 0.664 177.267 176.519 0.140 0.000 1.088 109 W CA -0.828 56.569 57.345 0.086 0.000 1.309 109 W CB 1.121 30.646 29.460 0.109 0.000 1.229 109 W HN -0.017 nan 8.180 nan 0.000 0.427 110 V N 3.756 123.844 119.914 0.290 0.000 2.469 110 V HA -0.336 3.787 4.120 0.004 0.000 0.251 110 V C 2.314 178.530 176.094 0.204 0.000 1.064 110 V CA 2.531 64.954 62.300 0.207 0.000 1.066 110 V CB -1.010 30.891 31.823 0.130 0.000 0.667 110 V HN 0.724 nan 8.190 nan 0.000 0.461 111 A N -0.973 121.994 122.820 0.246 0.000 1.978 111 A HA -0.287 4.035 4.320 0.004 0.000 0.220 111 A C 1.942 179.614 177.584 0.146 0.000 1.170 111 A CA 1.909 54.046 52.037 0.165 0.000 0.636 111 A CB -0.851 18.277 19.000 0.214 0.000 0.810 111 A HN 0.771 nan 8.150 nan 0.000 0.448 112 W N 0.620 121.970 121.300 0.083 0.000 2.381 112 W HA -0.133 4.530 4.660 0.004 0.000 0.301 112 W C 2.319 178.832 176.519 -0.010 0.000 1.205 112 W CA 1.761 59.118 57.345 0.022 0.000 1.285 112 W CB -0.066 29.411 29.460 0.029 0.000 1.133 112 W HN 0.238 nan 8.180 nan 0.000 0.521 113 R N -0.029 120.596 120.500 0.208 0.000 2.066 113 R HA -0.158 4.185 4.340 0.004 0.000 0.232 113 R C 1.909 178.102 176.300 -0.178 0.000 1.131 113 R CA 1.697 57.793 56.100 -0.006 0.000 0.955 113 R CB -0.784 29.596 30.300 0.134 0.000 0.851 113 R HN 0.186 nan 8.270 nan 0.000 0.432 114 N N 0.541 119.168 118.700 -0.121 0.000 2.120 114 N HA -0.124 4.618 4.740 0.004 0.000 0.188 114 N C 1.263 176.589 175.510 -0.307 0.000 1.024 114 N CA 1.329 54.270 53.050 -0.182 0.000 0.852 114 N CB -0.000 38.398 38.487 -0.148 0.000 1.003 114 N HN 0.244 nan 8.380 nan 0.000 0.424 115 R N -1.436 118.829 120.500 -0.392 0.000 2.509 115 R HA 0.348 4.691 4.340 0.004 0.000 0.297 115 R C 0.495 176.549 176.300 -0.409 0.000 0.951 115 R CA 0.050 55.828 56.100 -0.537 0.000 1.103 115 R CB 0.485 30.137 30.300 -1.081 0.000 1.283 115 R HN 0.226 nan 8.270 nan 0.000 0.534 116 c N -0.321 117.958 118.600 -0.534 0.000 3.276 116 c HA 0.124 4.696 4.570 0.004 0.000 0.512 116 c C 1.054 174.631 174.090 -0.855 0.000 1.376 116 c CA -0.312 55.644 56.329 -0.622 0.000 2.319 116 c CB 0.193 42.243 42.510 -0.766 0.000 3.330 116 c HN 0.391 nan 8.230 nan 0.000 0.596 117 Q N 2.160 121.206 119.800 -1.256 0.000 2.300 117 Q HA 0.068 4.410 4.340 0.004 0.000 0.280 117 Q C -0.160 175.573 176.000 -0.446 0.000 1.033 117 Q CA 0.793 55.965 55.803 -1.051 0.000 0.903 117 Q CB -0.048 28.141 28.738 -0.915 0.000 1.195 117 Q HN 0.643 nan 8.270 nan 0.000 0.386 118 N N 1.859 120.403 118.700 -0.259 0.000 2.727 118 N HA -0.224 4.518 4.740 0.004 0.000 0.249 118 N C -1.198 174.238 175.510 -0.123 0.000 1.048 118 N CA 0.540 53.509 53.050 -0.134 0.000 0.714 118 N CB -0.310 38.116 38.487 -0.102 0.000 0.959 118 N HN 0.505 nan 8.380 nan 0.000 0.544 119 R N 0.270 120.693 120.500 -0.129 0.000 2.892 119 R HA 0.296 4.638 4.340 0.004 0.000 0.265 119 R C -0.656 175.638 176.300 -0.009 0.000 1.025 119 R CA -0.753 55.304 56.100 -0.072 0.000 0.982 119 R CB 0.808 31.056 30.300 -0.087 0.000 1.185 119 R HN 0.040 nan 8.270 nan 0.000 0.484 120 D N 2.270 122.685 120.400 0.025 0.000 2.422 120 D HA 0.069 4.712 4.640 0.004 0.000 0.227 120 D C 0.770 177.137 176.300 0.111 0.000 1.190 120 D CA -0.143 53.888 54.000 0.051 0.000 0.905 120 D CB 0.801 41.621 40.800 0.033 0.000 1.034 120 D HN 0.346 nan 8.370 nan 0.000 0.507 121 V N 2.008 122.016 119.914 0.157 0.000 3.514 121 V HA 0.213 4.335 4.120 0.004 0.000 0.301 121 V C 1.924 178.196 176.094 0.297 0.000 1.346 121 V CA -0.160 62.334 62.300 0.324 0.000 1.156 121 V CB -0.412 31.597 31.823 0.309 0.000 1.029 121 V HN 0.281 nan 8.190 nan 0.000 0.428 122 R N 1.864 122.455 120.500 0.151 0.000 2.103 122 R HA -0.238 4.105 4.340 0.004 0.000 0.242 122 R C 2.461 178.813 176.300 0.086 0.000 1.142 122 R CA 2.376 58.541 56.100 0.109 0.000 0.960 122 R CB -0.476 29.861 30.300 0.061 0.000 0.858 122 R HN 0.878 nan 8.270 nan 0.000 0.439 123 Q N -0.236 119.570 119.800 0.011 0.000 2.268 123 Q HA -0.247 4.095 4.340 0.004 0.000 0.210 123 Q C 1.307 177.233 176.000 -0.123 0.000 0.988 123 Q CA 1.838 57.581 55.803 -0.100 0.000 0.883 123 Q CB -0.547 28.054 28.738 -0.228 0.000 0.911 123 Q HN 0.470 nan 8.270 nan 0.000 0.430 124 Y N 1.132 121.479 120.300 0.078 0.000 2.293 124 Y HA -0.080 4.472 4.550 0.003 0.000 0.291 124 Y C 2.290 178.230 175.900 0.066 0.000 1.137 124 Y CA 1.300 59.455 58.100 0.092 0.000 1.202 124 Y CB 0.353 38.888 38.460 0.124 0.000 0.990 124 Y HN 0.242 nan 8.280 nan 0.000 0.537 125 V N -3.498 116.528 119.914 0.187 0.000 3.477 125 V HA 0.225 4.348 4.120 0.004 0.000 0.297 125 V C 0.197 176.334 176.094 0.072 0.000 1.433 125 V CA -0.384 61.987 62.300 0.119 0.000 1.052 125 V CB -0.157 31.738 31.823 0.120 0.000 0.895 125 V HN -0.049 nan 8.190 nan 0.000 0.438 126 Q N 1.948 121.782 119.800 0.056 0.000 2.311 126 Q HA 0.408 4.751 4.340 0.004 0.000 0.272 126 Q C 1.406 177.421 176.000 0.025 0.000 1.012 126 Q CA 1.234 57.057 55.803 0.034 0.000 0.891 126 Q CB 0.641 29.390 28.738 0.019 0.000 1.201 126 Q HN 0.977 nan 8.270 nan 0.000 0.391 127 G N 1.835 110.649 108.800 0.023 0.000 2.184 127 G HA2 -0.323 3.640 3.960 0.004 0.000 0.264 127 G HA3 -0.323 3.640 3.960 0.004 0.000 0.264 127 G C 0.743 175.654 174.900 0.019 0.000 0.975 127 G CA 0.247 45.358 45.100 0.018 0.000 0.642 127 G HN 0.663 nan 8.290 nan 0.000 0.536 128 c N 0.429 119.044 118.600 0.025 0.000 2.594 128 c HA 0.537 5.110 4.570 0.004 0.000 0.265 128 c C 2.333 176.435 174.090 0.021 0.000 1.351 128 c CA 0.640 56.983 56.329 0.023 0.000 1.744 128 c CB -0.886 41.640 42.510 0.027 0.000 1.890 128 c HN 2.085 nan 8.230 nan 0.000 0.551 129 G N 1.271 110.084 108.800 0.022 0.000 2.160 129 G HA2 -0.158 3.804 3.960 0.004 0.000 0.244 129 G HA3 -0.158 3.804 3.960 0.004 0.000 0.244 129 G C 0.031 174.944 174.900 0.023 0.000 1.022 129 G CA 0.571 45.684 45.100 0.020 0.000 0.741 129 G HN 0.887 nan 8.290 nan 0.000 0.508 130 V N 0.000 119.932 119.914 0.029 0.000 2.409 130 V HA 0.000 4.123 4.120 0.004 0.000 0.244 130 V CA 0.000 62.320 62.300 0.033 0.000 1.235 130 V CB 0.000 31.846 31.823 0.038 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556